Man pages for iqspr
Inverse Molecular Design
| dpred | Table of 372 SMILES with predicted internal energy E and... |
| engram_5k | n-grams model learned from 5,000 SMILES from PubChem |
| ENgram-class | Extended N-gram model for learning SMILES strings |
| Esmi-class | Extend smi class |
| genENgram | generate SMILES strings from extended N-gram model |
| gensmis | Table of 372 SMILES with associated QSPRScore |
| get_descriptor | get a descriptor (fingerprints and/or CDK physical... |
| get_descriptors | get a list of the available descriptors types |
| get_linearBayes | get the computation of parameters issued from the training of... |
| get_Model | construct a given regression model thanks to a training set |
| get_Model_params | get a list of default parameters for a given regression... |
| get_Models | get a list of the implemented regression algorithms |
| get_targetzone | get a targeted zone |
| predictions | List of predictions associated to the internal energy E and... |
| predinit | Table of predicted internal energy E and HOMO-LUMO gap for... |
| qspr.data | Table of 16,674 SMILES with associated internal energy E and... |
| QSPRpred-class | QSPRpred class |
| SmcChem-class | SMILES generator |
| trainedSMI | List of 5,000 SMILES used for training the n-grams model |
| use_linearBayes | get the prediction from a Bayesian linear regression |
| use_Model | get the prediction from a given model |
| viewstr | view 2D structures from SMILES string vector |
